2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

C22H14F3N3O6S — CID 140806597

IUPAC2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILES[C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)S2=O
InChIInChI=1S/C22H14F3N3O6S/c1-26-12-6-13-18-14(7-12)35(34)15(10-2-4-11(5-3-10)22(23,24)25)9-28(18)21(33)17(19(13)31)20(32)27-8-16(29)30/h2-7,15,31H,8-9H2,(H,27,32)(H,29,30)
InChIKeySLOAAIWFPXOVJQ-UHFFFAOYSA-N
MW505.43 g/mol
LogP2.95
Rot. Bonds4

About 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid

2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (PubChem CID 140806597) has the molecular formula C22H14F3N3O6S and a molecular weight of 505.43 g/mol. Its IUPAC name is 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
PubChem CID140806597
Molecular FormulaC22H14F3N3O6S
Molecular Weight505.43 g/mol
Exact Mass505.06
IUPAC Name2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid
SMILES[C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)S2=O
InChIInChI=1S/C22H14F3N3O6S/c1-26-12-6-13-18-14(7-12)35(34)15(10-2-4-11(5-3-10)22(23,24)25)9-28(18)21(33)17(19(13)31)20(32)27-8-16(29)30/h2-7,15,31H,8-9H2,(H,27,32)(H,29,30)
InChIKeySLOAAIWFPXOVJQ-UHFFFAOYSA-N
XLogP2.95
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid (CID 140806597) is 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is [C-]#[N+]c1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3CC(c1ccc(C(F)(F)F)cc1)S2=O.
What is the InChIKey of 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
The InChIKey is SLOAAIWFPXOVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O6S/c1-26-12-6-13-18-14(7-12)35(34)15(10-2-4-11(5-3-10)22(23,24)25)9-28(18)21(33)17(19(13)31)20(32)27-8-16(29)30/h2-7,15,31H,8-9H2,(H,27,32)(H,29,30).
What are the key properties of 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid?
2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid has a molecular weight of 505.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-hydroxy-7-isocyano-4,12-dioxo-3-[4-(trifluoromethyl)phenyl]-4λ4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetic acid is sourced from PubChem (CID 140806597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).